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39 results on '"Fang, Wei‐Hai"'

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1. Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals.

2. Extending multi-layer energy-based fragment method for excited-state calculations of large covalently bonded fragment systems.

3. Efficient exploration of complex free energy landscapes by stepwise multi-subphase space metadynamics.

4. Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences.

5. Photo-dissociation mechanism of trifluoroacetyl chloride in the gas phase: AIMS dynamic simulations.

6. Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe2 with Se vacancies.

7. Nonadiabatic dynamics simulations on internal conversion and intersystem crossing processes in gold(i) compounds.

8. Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation.

9. Photorotamerization of matrix-isolated acrylic acid revisited.

10. Photoisomerization mechanism of 4-methylpyridine explored by electronic structure calculations and nonadiabatic dynamics simulations.

11. Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process.

12. Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay.

13. Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π[sup *] excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study.

14. Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for formyl chloride (HClCO).

15. Transient resonance Raman spectroscopy and density functional theory investigation of iso-CHBr[sub 2]Cl and iso-CCl[sub 3]Br photoproducts produced following ultraviolet excitation of CHBr[sub 2]Cl and CCl[sub 3]Br.

16. Theoretical characterization of the ground- and excited-state structures and properties of...

17. Synchronous concerted multiple-body photodissociation of oxalyl chloride explored by ab initio-based dynamics simulations.

18. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases.

19. State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: A potential photodynamic therapy photosensitizer.

20. Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for HFCO.

21. Theoretical characterization of the structures and properties of phenol-(H[sub 2]O)[sub 2] complexes.

22. Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex.

23. Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe 2 with Se vacancies.

24. QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole.

25. Short-time dynamics and decay mechanism of 2(1H)-pyridinone upon excitation to the light-absorbing S 4 (2 1 𝝅𝝅 * ) state.

26. New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation.

27. Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation.

28. Short-time dynamics of 2-thiouracil in the light absorbing S2(ππ(∗)) state.

29. Decay dynamics of α,β-carboxylic methyl esters (CH3OCOCH:CHR) in the lower-lying excited states--resonance Raman and complete active space self-consistent field calculation study.

30. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: resonance Raman and complete active space self-consistent field calculation study.

31. Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences.

32. Spin-orbit ab initio investigation of photolysis of o-, m-, and p-iodotoluene.

33. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations.

34. Spin-orbit ab initio investigation of the photolysis of o-, m-, and p-bromotoluene.

35. Multireference theoretical investigation on selectivity of the bond fissions in photodissociation of acetyl cyanide.

36. Theoretical investigation on o-, m-, and p-chlorotoluene photodissociations at 193 and 266 nm.

37. Combined nonadiabatic transition-state theory and ab initio molecular dynamics study on selectivity of the alpha and beta bond fissions in photodissociation of bromoacetyl chloride.

38. Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates.

39. Insights into dynamics of the S2 state of thiophosgene from ab initio calculations.

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